GENERAL INFO

Title: 000055089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 9
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4601.82008793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0209 -5.3046 5.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9080 -190.6822 -184.9182 0.1129 -0.0103 0.0435

JOB |

Energies

Energy Value Units
SCF Done: -4601.82007507 Eh
Zero-point correction 0.180108 Eh
Thermal correction to Energy 0.203676 Eh
Thermal correction to Enthalpy 0.204620 Eh
Thermal correction to Gibbs Free Energy 0.120781 Eh
Sum of electronic and zero-point Energies -4601.639967 Eh
Sum of electronic and thermal Energies -4601.616399 Eh
Sum of electronic and thermal Enthalpies -4601.615455 Eh
Sum of electronic and thermal Free Energies -4601.699294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0151 -0.0289 5.3046 5.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9540 -190.6368 -181.5357 -0.0068 0.0089 0.0014

Report data Creative Commons License
This HTML file Creative Commons License